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Anomalously low vacancy formation energies and migration barriers at Cu/AlN i...
It is well known that interfaces in nanomaterials can act as ultra-fast short-circuit diffusion paths, as originating from local structural, chemical and/or electronic... -
RMapDB: chemical reaction route map data for quantum mechanical-based data ch...
The record contains quantum mechanical (QM) global reaction route map (r-map) data. R-map is chemical reaction pathway networks, which compose equilibrium (EQ) and dissociation... -
Large magnetic exchange coupling in rhombus-shaped nanographenes with zigzag ...
In this record we provide data to support our recent findings for the magnetic properties of rhombus-shaped nanographenes. Nanographenes with zigzag edges are predicted to... -
On-surface polyarylene synthesis by cycloaromatization of isopropyl substituents
In this record we provide the data to support our recent finding on surface catalyzed cycloaromatization. Immobilization of organic building blocks on metal surfaces and their... -
Asymmetric elimination reaction on chiral metal surfaces
The production of enantiopure materials and molecules is of uttermost relevance in research and industry in numerous contexts, ranging from non-linear optics to asymmetric... -
Structural, electronic, elastic, power, and transport properties of β-Ga<sub>...
We investigate the structural, electronic, vibrational, power, and transport properties of the β allotrope of Ga<sub>2</sub>O<sub>3</sub> from first... -
On‐surface synthesis and characterization of triply fused porphyrin–graphene ...
On‐surface synthesis offers a versatile approach to prepare novel carbon‐based nanostructures that cannot be obtained by conventional solution chemistry. Graphene nanoribbons... -
First-principles thermodynamics of precipitation in aluminum-containing refra...
Materials for high-temperature environments are actively being investigated for deployment in aerospace and nuclear applications. This study uses computational approaches to... -
On‐surface synthesis of cumulene‐containing polymers via two‐step dehalogenat...
The record contains data that support our recent findings in the fabrication of cumulene containing polymers. Cumulene compounds are notoriously difficult to prepare and study... -
Infrared-active phonons in one-dimensional materials and their spectroscopic ...
Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective... -
Negatively-curved warped nanographene self-assembled on metal surfaces
In this work we characterize a conjugated polycyclic hydrocarbon containing multiple nonbenzenoid rings and exhibiting negative curvature—the warped nanographene C80H30. The... -
Electron-phonon calculations using a wannier-based supercell approach: applic...
We present a first-principles method to calculate electron-phonon coupling elements in atomic systems, and showcase its application to the evaluation of the phonon-limited... -
Graphene Nanoribbons Derived From Zigzag Edge-Encased Poly(para-2,9-dibenzo[b...
In a recent work, we demonstrated the bottom-up on-surface synthesis of poly(para-dibenzo[bc,kl]-coronenylene) , a zigzag edge-encased analog of poly(para-phenylene), and its... -
Ambipolar charge transfer of larger fullerenes enabled by the modulated surfa...
A detailed understanding of how molecules interact with two-dimensional materials, particularly concerning energy level alignment and charge transfer processes, is essential to... -
Experimental and ab initio derivation of interface stress in nanomultilayered...
Interface stress is a fundamental descriptor for interphase boundaries and is defined in strict relation to the interface energy. In nanomultilayered coatings with their... -
Temperature dependence of the electronic structure of semiconductors and insu...
The renormalization of electronic eigenenergies due to electron-phonon coupling (temperature dependence and zero-point motion effect) is sizable in many materials with light... -
Influence of the triangular Mn-O breathing mode on magnetic ordering in multi...
We use a combination of symmetry analysis, phenomenological modeling, and first-principles density functional theory to explore the interplay between the magnetic ground state... -
Dynamics of the charge transfer to solvent process in aqueous iodide
Charge-transfer-to-solvent states in aqueous halides are ideal systems for studying the electron-transfer dynamics to the solvent involving a complex interplay between... -
The elphbolt ab initio solver for the coupled electron-phonon Boltzmann trans...
elphbolt is a modern Fortran (2018 standard) code for efficiently solving the coupled electron-phonon Boltzmann transport equations from first principles. Using results from... -
Proximity-induced Cooper pairing at low and finite energies in the gold Rashb...
Multi-band effects in superconducting heterostructures provide a rich playground for unconventional physics. We combine two complementary approaches based on density-functional...
